Simulating thermal fluctuations in soft matter models.
| dc.contributor.advisor | Sergi, Alessandro. | |
| dc.contributor.advisor | Petruccione, Francesco. | |
| dc.contributor.author | Obaga, Emmanuel Omboga. | |
| dc.date.accessioned | 2017-01-27T07:34:18Z | |
| dc.date.available | 2017-01-27T07:34:18Z | |
| dc.date.created | 2015 | |
| dc.date.issued | 2015 | |
| dc.description | Doctor of Philosophy in Physics. University of KwaZulu-Natal, Pietermaritzburg 2015. | en_US |
| dc.description.abstract | The research carried out in this work is in two parts: In the first part, we derive a configurational temperature Nosé-Hoover thermostat by reformulating the original Braga and Travis thermostat [J. Chem. Phys. 123 (134101), 2005] in phase space using a quasi- Hamiltonian approach introduced by Sergi and Ferrario [Phys. Rev. E 64 (056125), 2001]. We also present a reversible integrator based on the symmetric Trotter decomposition of propagator for harmonic potentials and for more complicated potentials, a harmonic approximation of the potential is performed locally resulting in a positiondependent harmonically approximated propagator for a general system. In the second part of our work, we present a phonostat methodology based on classical molecular dynamics and Wigner approach to quantum mechanics. We introduce quantum effects into our system by generating a thermal profile using different ’effective’ temperature for the modes and coupling each one of the modes to a thermal bath. We test our phonostat algorithm against the range of temperatures and densities explored by Mausbach and May [Fluid Phase Equil. 249 (17), 2006]. | en_US |
| dc.identifier.uri | http://hdl.handle.net/10413/13982 | |
| dc.language.iso | en_ZA | en_US |
| dc.subject | Solids -- Fluctuations. | en_US |
| dc.subject | Condensed matter. | en_US |
| dc.subject | Molecular dynamics. | en_US |
| dc.subject | Theses -- Physics. | en_US |
| dc.title | Simulating thermal fluctuations in soft matter models. | en_US |
| dc.type | Thesis | en_US |
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